2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile

C13H16N2S — CID 79220946

IUPAC2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile
SMILESCC(C#N)N(C)CC1CSc2ccccc21
InChIInChI=1S/C13H16N2S/c1-10(7-14)15(2)8-11-9-16-13-6-4-3-5-12(11)13/h3-6,10-11H,8-9H2,1-2H3
InChIKeyOESNXUYHUVEIFF-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.72
Rot. Bonds3

About 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile

2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile (PubChem CID 79220946) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile.

Molecular Properties

Compound Name2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile
PubChem CID79220946
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile
SMILESCC(C#N)N(C)CC1CSc2ccccc21
InChIInChI=1S/C13H16N2S/c1-10(7-14)15(2)8-11-9-16-13-6-4-3-5-12(11)13/h3-6,10-11H,8-9H2,1-2H3
InChIKeyOESNXUYHUVEIFF-UHFFFAOYSA-N
XLogP2.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine
CID 79226851
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methyloxan-4-amine
CID 79320051
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)propan-2-amine
CID 82960217
3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene
CID 79221601
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-1-methoxypropan-2-amine
CID 79315742
N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine
CID 80691843
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
1-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105416309
2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 79220802
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-methylaniline
CID 79318520
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile?
The IUPAC name of 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile (CID 79220946) is 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile.
What is the SMILES notation for 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile?
The canonical SMILES for 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile is CC(C#N)N(C)CC1CSc2ccccc21.
What is the InChIKey of 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile?
The InChIKey is OESNXUYHUVEIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-10(7-14)15(2)8-11-9-16-13-6-4-3-5-12(11)13/h3-6,10-11H,8-9H2,1-2H3.
What are the key properties of 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile?
2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile has a molecular weight of 232.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile is sourced from PubChem (CID 79220946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).